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根据团簇价键结构的特点，结合第一原理分子动力学模拟，提出价键优选法；可以在有限的 计算量之下，得到其可计算的最大团簇体系Xm的性质，以及所有团簇Xi(i
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关键词:
- 价键优选法 /
- 团簇 /
- 第一原理分子动力学 /
- Jahn_Teller效应 /
- Rennet_Teller效应
We present an optimum valence bond scheme to study stable geometric structures of clusters, by combining the characteristics of valence bonds and the first-prin ciple molecular dynamics simulation. With limited computational effort, we can o btain the properties of cluster Xm with m as large as possible, and th e properties of all clusters Xi (i-
Keywords:
- optimum valence bond scheme /
- cluster /
- first_principle molecular dy namics /
- Jahn_Teller effect /
- Renner_Teller effect
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物理学报. 2005, 54(2): 628-635.
doi: 10.7498/aps.54.628.
团簇的第一原理分子动力学计算研究：价键优选法
- 收稿日期: 2004-05-19
- 修回日期: 2004-06-25
- 刊出日期: 2005-01-05
摘要: 根据团簇价键结构的特点，结合第一原理分子动力学模拟，提出价键优选法；可以在有限的 计算量之下，得到其可计算的最大团簇体系Xm的性质，以及所有团簇Xi(i
关键词:
English Abstract
First-principle molecular dynamics study of clusters:optimum valence bond scheme
- Received Date:
19 May 2004
- Accepted Date:
25 June 2004
- Published Online:
05 January 2005
Abstract: We present an optimum valence bond scheme to study stable geometric structures of clusters, by combining the characteristics of valence bonds and the first-prin ciple molecular dynamics simulation. With limited computational effort, we can o btain the properties of cluster Xm with m as large as possible, and th e properties of all clusters Xi (i
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